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	hartrees
Energy at 0K	-56.960644
Energy at 298.15K	-56.967210
Nuclear repulsion energy	138.198303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3610	47.12
2	A'	3258	3120	5.05
3	A'	3226	3089	10.43
4	A'	3215	3078	40.93
5	A'	3202	3066	16.02
6	A'	1659	1588	88.47
7	A'	1633	1564	116.95
8	A'	1513	1448	38.56
9	A'	1451	1389	20.65
10	A'	1366	1308	12.72
11	A'	1349	1292	17.66
12	A'	1301	1246	28.46
13	A'	1235	1183	13.72
14	A'	1161	1112	189.72
15	A'	1095	1049	13.95
16	A'	1068	1022	3.10
17	A'	988	946	5.89
18	A'	830	795	45.22
19	A'	659	631	0.97
20	A'	510	488	0.16
21	A'	387	371	15.37
22	A"	1036	992	0.00
23	A"	1016	973	0.19
24	A"	897	859	6.60
25	A"	861	825	73.90
26	A"	749	717	1.67
27	A"	541	518	37.78
28	A"	401	384	73.52
29	A"	390	374	91.89
30	A"	228	218	2.27

Atom	x (Å)	y (Å)
N1	0.015	-1.907
C2	-1.147	-1.202
C3	-1.221	0.217
C4	0.000	0.942
C5	1.227	0.231
C6	1.171	-1.185
O7	0.066	2.332
H8	-2.067	-1.793
H9	-2.191	0.719
H10	2.174	0.768
H11	2.096	-1.767
H12	-0.819	2.748

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3590	2.4575	2.8490	2.4581	1.3634	4.2393	2.0845	3.4299	3.4380	2.0864	4.7293
C2	1.3590		1.4206	2.4312	2.7731	2.3180	3.7360	1.0937	2.1866	3.8615	3.2922	3.9634
C3	2.4575	1.4206		1.4204	2.4488	2.7728	2.4758	2.1808	1.0922	3.4403	3.8657	2.5629
C4	2.8490	2.4312	1.4204		1.4183	2.4277	1.3916	3.4284	2.2024	2.1814	3.4253	1.9834
C5	2.4581	2.7731	2.4488	1.4183		1.4169	2.4006	3.8665	3.4531	1.0887	2.1789	3.2441
C6	1.3634	2.3180	2.7728	2.4277	1.4169		3.6862	3.2945	3.8639	2.1953	1.0933	4.4078
O7	4.2393	3.7360	2.4758	1.3916	2.4006	3.6862		4.6439	2.7736	2.6255	4.5743	0.9781
H8	2.0845	1.0937	2.1808	3.4284	3.8665	3.2945	4.6439		2.5160	4.9546	4.1632	4.7097
H9	3.4299	2.1866	1.0922	2.2024	3.4531	3.8639	2.7736	2.5160		4.3658	4.9563	2.4488
H10	3.4380	3.8615	3.4403	2.1814	1.0887	2.1953	2.6255	4.9546	4.3658		2.5360	3.5895
H11	2.0864	3.2922	3.8657	3.4253	2.1789	1.0933	4.5743	4.1632	4.9563	2.5360		5.3747
H12	4.7293	3.9634	2.5629	1.9834	3.2441	4.4078	0.9781	4.7097	2.4488	3.5895	5.3747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.269	N1	C2	H8	115.985
N1	C6	C5	124.269	N1	C6	H11	115.830
C2	N1	C6	116.743	C2	C3	C4	117.687
C2	C3	H9	120.401	C3	C2	H8	119.746
C3	C4	C5	119.230	C3	C4	O7	123.396
C4	C3	H9	121.911	C4	C5	C6	117.801
C4	C5	H10	120.380	C4	O7	H12	112.480
C5	C4	O7	117.374	C5	C6	H11	119.901
C6	C5	H10	121.819

All results from a given calculation for C₅H₅NO (4-Pyridinol)

using model chemistry: B1B95/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	0.331
2	C	-0.618
3	C	0.120
4	C	-0.462
5	C	0.104
6	C	-0.633
7	O	-0.280
8	H	0.232
9	H	0.287
10	H	0.317
11	H	0.236
12	H	0.367

	x	y	z	Total
	-1.705	2.549	0.000	3.066
CHELPG
AIM
ESP

	x	y	z
x	10.172	-0.288	0.000
y	-0.288	11.118	0.000
z	0.000	0.000	3.904

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)